系统地阐述了用于金属/陶瓷界面稳定性研究的第一原理热力学方法.首先介绍了第一原理热力学方法的理论基础,在第一原理计算中引入了化学势的概念,通过连接能把第一原理计算值与热力学参数(活度,气体偏压)连接起来,构成了第一原理热力学计算的基本理论基础.其次给出了第一原理热力学方法用于金属/Al2O3界面研究的具体例子,如Ni/Al2O3的界面结构稳定性与环境变量活度、氧偏压和化学势差之间的定量关系,进一步阐述该方法的有效性.
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